(2S,4R)-1-[(2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]propanoyl]-4-hydroxy-N-[[4-(4-methyl-2,3-dihydro-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

C27H39N5O5S — CID 146358377

About (2S,4R)-1-[(2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]propanoyl]-4-hydroxy-N-[[4-(4-methyl-2,3-dihydro-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

(2S,4R)-1-[(2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]propanoyl]-4-hydroxy-N-[[4-(4-methyl-2,3-dihydro-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 146358377) has the molecular formula C27H39N5O5S and a molecular weight of 545.71 g/mol. Its IUPAC name is (2S,4R)-1-[(2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]propanoyl]-4-hydroxy-N-[[4-(4-methyl-2,3-dihydro-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-1-[(2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]propanoyl]-4-hydroxy-N-[[4-(4-methyl-2,3-dihydro-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
• PubChem CID: 146358377
• Molecular Formula: C27H39N5O5S
• Molecular Weight: 545.71 g/mol
• Exact Mass: 545.27
• IUPAC Name: (2S,4R)-1-[(2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]propanoyl]-4-hydroxy-N-[[4-(4-methyl-2,3-dihydro-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
• SMILES: CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N1C[C@H](O)C[C@H]1C(=O)NCc1ccc(C2=C(C)NCS2)cc1
• InChI: InChI=1S/C27H39N5O5S/c1-15(2)10-22(31-18(5)33)25(35)30-17(4)27(37)32-13-21(34)11-23(32)26(36)28-12-19-6-8-20(9-7-19)24-16(3)29-14-38-24/h6-9,15,17,21-23,29,34H,10-14H2,1-5H3,(H,28,36)(H,30,35)(H,31,33)/t17-,21+,22-,23-/m0/s1
• InChIKey: GGLCHIOMIBTODU-DWJNZPNVSA-N
• XLogP: 1.30
• TPSA: 139.87 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.71
LogP ≤ 5	1.30
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[(2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]propanoyl]-4-hydroxy-N-[[4-(4-methyl-2,3-dihydro-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-1-[(2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]propanoyl]-4-hydroxy-N-[[4-(4-methyl-2,3-dihydro-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (CID 146358377) is (2S,4R)-1-[(2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]propanoyl]-4-hydroxy-N-[[4-(4-methyl-2,3-dihydro-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4R)-1-[(2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]propanoyl]-4-hydroxy-N-[[4-(4-methyl-2,3-dihydro-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4R)-1-[(2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]propanoyl]-4-hydroxy-N-[[4-(4-methyl-2,3-dihydro-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N1C[C@H](O)C[C@H]1C(=O)NCc1ccc(C2=C(C)NCS2)cc1.

What is the InChIKey of (2S,4R)-1-[(2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]propanoyl]-4-hydroxy-N-[[4-(4-methyl-2,3-dihydro-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

The InChIKey is GGLCHIOMIBTODU-DWJNZPNVSA-N. The full InChI is InChI=1S/C27H39N5O5S/c1-15(2)10-22(31-18(5)33)25(35)30-17(4)27(37)32-13-21(34)11-23(32)26(36)28-12-19-6-8-20(9-7-19)24-16(3)29-14-38-24/h6-9,15,17,21-23,29,34H,10-14H2,1-5H3,(H,28,36)(H,30,35)(H,31,33)/t17-,21+,22-,23-/m0/s1.

What are the key properties of (2S,4R)-1-[(2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]propanoyl]-4-hydroxy-N-[[4-(4-methyl-2,3-dihydro-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

(2S,4R)-1-[(2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]propanoyl]-4-hydroxy-N-[[4-(4-methyl-2,3-dihydro-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 545.71 g/mol, XLogP of 1.30, 10 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-1-[(2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]propanoyl]-4-hydroxy-N-[[4-(4-methyl-2,3-dihydro-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 146358377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).